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| SMILES: | S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCCN1CCC(CC1)C)CS(=O)(=O)C2 |
| InChI: | InChI=1/C21H30N4O3S2/c1-15-7-11-25(12-8-15)10-2-9-22-20(26)16-3-5-17(6-4-16)23-21-24-18-13-30(27,28)14-19(18)29-21/h3-6,15,18-19H,2,7-14H2,1H3,(H,22,26)(H,23,24)/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.9754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.628 g/mol | logS: -4.65359 | SlogP: 2.2187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0232726 | Sterimol/B1: 2.30539 | Sterimol/B2: 3.75022 | Sterimol/B3: 4.05971 | |||
| Sterimol/B4: 6.01606 | Sterimol/L: 25.1646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.387 | Positive charged surface: 497.287 | Negative charged surface: 249.1 | Volume: 414.375 | |||
| Hydrophobic surface: 535.1 | Hydrophilic surface: 211.287 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
